Materials Data on Nd2Fe14Si3 by Materials Project

doi:10.17188/1675945

Title: Materials Data on Nd2Fe14Si3 by Materials Project

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Abstract

Nd2Fe14Si3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to seventeen Fe and two Si atoms. There are a spread of Nd–Fe bond distances ranging from 2.98–3.29 Å. There are one shorter (3.09 Å) and one longer (3.37 Å) Nd–Si bond lengths. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Nd, eight Fe, and two equivalent Si atoms to form a mixture of distorted edge, face, and corner-sharing FeNd2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.71 Å. Both Fe–Si bond lengths are 2.64 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Nd, seven Fe, and three Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.68 Å. There are a spread of Fe–Si bond distances ranging from 2.42–2.94 Å. In the third Fe site, Fe is bonded to three equivalent Nd, eight Fe, and one Si atom to form FeNd3Fe8Si cuboctahedra that share corners with fourteen FeNd2Fe8Si2 cuboctahedra, edges with seven FeNd3Fe8Si cuboctahedra, and faces with thirteen FeNd2Fe8Si2 cuboctahedra. There are two shorter (2.44 Å)more »« less

Authors:: The Materials Project

Publication Date:: 2020-06-04

Other Number(s):: mp-1220563

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Nd2Fe14Si3; Fe-Nd-Si

OSTI Identifier:: 1675945

DOI:: https://doi.org/10.17188/1675945

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                    The Materials Project. Materials Data on Nd2Fe14Si3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1675945.

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                    The Materials Project. Materials Data on Nd2Fe14Si3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1675945

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                    The Materials Project. 2020.  
"Materials Data on Nd2Fe14Si3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1675945.  https://www.osti.gov/servlets/purl/1675945. Pub date:Thu Jun 04 00:00:00 EDT 2020

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@article{osti_1675945,

  title        = {Materials Data on Nd2Fe14Si3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nd2Fe14Si3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to seventeen Fe and two Si atoms. There are a spread of Nd–Fe bond distances ranging from 2.98–3.29 Å. There are one shorter (3.09 Å) and one longer (3.37 Å) Nd–Si bond lengths. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Nd, eight Fe, and two equivalent Si atoms to form a mixture of distorted edge, face, and corner-sharing FeNd2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.71 Å. Both Fe–Si bond lengths are 2.64 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Nd, seven Fe, and three Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.68 Å. There are a spread of Fe–Si bond distances ranging from 2.42–2.94 Å. In the third Fe site, Fe is bonded to three equivalent Nd, eight Fe, and one Si atom to form FeNd3Fe8Si cuboctahedra that share corners with fourteen FeNd2Fe8Si2 cuboctahedra, edges with seven FeNd3Fe8Si cuboctahedra, and faces with thirteen FeNd2Fe8Si2 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.46 Å) Fe–Fe bond lengths. The Fe–Si bond length is 2.51 Å. In the fourth Fe site, Fe is bonded to three equivalent Nd, seven Fe, and two Si atoms to form a mixture of distorted edge, face, and corner-sharing FeNd3Fe7Si2 cuboctahedra. There are one shorter (2.44 Å) and one longer (2.56 Å) Fe–Fe bond lengths. There are one shorter (2.39 Å) and one longer (2.61 Å) Fe–Si bond lengths. In the fifth Fe site, Fe is bonded to two equivalent Nd, eight Fe, and two equivalent Si atoms to form distorted FeNd2Fe8Si2 cuboctahedra that share corners with fourteen FeNd2Fe8Si2 cuboctahedra, edges with eight FeNd3Fe8Si cuboctahedra, and faces with ten FeNd2Fe8Si2 cuboctahedra. Both Fe–Si bond lengths are 2.49 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 11-coordinate geometry to one Nd, eleven Fe, and two Si atoms. There are one shorter (2.50 Å) and one longer (2.79 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 12-coordinate geometry to two equivalent Nd, eight Fe, and two equivalent Si atoms.},

  doi          = {10.17188/1675945},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1675945

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